5-Bromo-3-(2,2,2-trifluoroethoxy)pyrazin-2-amine

Introduction

CAS No. :	947249-22-1	MDL No. :	MFCD16996065
Formula :	C6H5BrF3N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FXSKBBHFAMOJHI-UHFFFAOYSA-N
M.W :	272.02	Pubchem ID :	59251962
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.63
TPSA :	61.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.402 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.448 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.181 mg/ml ; 0.000664 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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